AMBER Archive (2002)

Subject: Re: Constant pressure equilibration in a system with a solvent cap

From: David A. Case (case_at_scripps.edu)
Date: Fri Sep 27 2002 - 10:26:09 CDT

On Thu, Sep 26, 2002, dianah_at_unm.edu wrote:
>
> we used the solvate cap command to solvate a sphere of 30 Angstroms of
> water around the region of interest of our large DNA-protein system. Is
> it possible to run a constant pressure equilibration run with a
> solvated cap? That is, will the radius(volume) of the solvated cap
> adjust to achieve a constant pressure, or is the radius of the solvated
> cap fixed?
>

No, the cap radius is fixed (unless you adjust it yourself, manually, as the
simulation proceeds.) Since your model is a droplet of water, surrounded
by vacuum, it is not clear in this case what "constant pressure" would mean in
any case.

..hope this helps...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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